GENERAL INFO
| Title: | propiconazole_RR_CONF85_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207227 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C15H17Cl2N3O2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.732823 |
| Cl2 | C21 | 1.727637 |
| O3 | C9 | 1.426131 |
| O3 | C8 | 1.398533 |
| O4 | C10 | 1.414848 |
| O4 | C8 | 1.394698 |
| N5 | C12 | 1.438083 |
| N5 | C20 | 1.335946 |
| N5 | N6 | 1.335296 |
| N6 | C22 | 1.307814 |
| N7 | C22 | 1.348481 |
| N7 | C20 | 1.310478 |
| C8 | C12 | 1.535230 |
| C8 | C13 | 1.527057 |
| C9 | C10 | 1.518927 |
| C9 | C11 | 1.513378 |
| C9 | H23 | 1.097859 |
| C10 | H24 | 1.097969 |
| C10 | H25 | 1.088993 |
| C11 | C14 | 1.525095 |
| C11 | H27 | 1.095044 |
| C11 | H26 | 1.093883 |
| C12 | H28 | 1.088737 |
| C12 | H29 | 1.088701 |
| C13 | C15 | 1.394567 |
| C13 | C16 | 1.391873 |
| C14 | C17 | 1.520428 |
| C14 | H30 | 1.094398 |
| C14 | H31 | 1.094123 |
| C15 | C18 | 1.387121 |
| C16 | C19 | 1.384449 |
| C16 | H32 | 1.080337 |
| C17 | H35 | 1.091665 |
| C17 | H34 | 1.091590 |
| C17 | H33 | 1.090690 |
| C18 | C21 | 1.383393 |
| C18 | H36 | 1.081125 |
| C19 | C21 | 1.383165 |
| C19 | H37 | 1.081031 |
| C20 | H38 | 1.078531 |
| C22 | H39 | 1.079125 |
Solvation input
| CPCM Dielectric | -0.02317701Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1817.04595838 | Eh |
| Nuclear Repulsion | 2146.38425159 | Eh |
| Electronic Energy | -3963.43020997 | Eh |
| One Electron Energy | -6758.00746029 | Eh |
| Two Electron Energy | 2794.57725032 | Eh |
| Potential Energy | -3628.95742086 | Eh |
| Kinetic Energy | 1811.91146248 | Eh |
| Virial Ratio | 2.00283375 | |
| Dispersion correction | -0.021295129 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -34.47664 | 33.51591 | -0.96073 |
| y | 22.30714 | -23.26278 | -0.95565 |
| z | 7.68545 | -8.06451 | -0.37906 |
| μ [Debye] | 3.57658 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04595838 | Eh |
| Final Single Point Energy | -1817.06725351 | |
| CPCM Dielectric | -0.02317701 | Eh |
| Nuclear Repulsion | 2146.38425159 | Eh |
| Dispersion correction | -0.021295129 | Eh |
Report data
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